Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9731
- Core Entity Id
- 13984
- Source Entity Count
- 1
- Preferred Name
- Aesculiside a
- Name En
- Pubchem Id
- 101347850
- Smiles Canonical
- CC(=O)OCC12C(CC(C(C1O)OC(=O)C)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
- Molecular Formula
- C52H82O24
- Molecular Weight
- 1091.2040
- Inchikey
- CJFSVYYGNWQUMQ-HENVUBSDSA-N
- Inchi
- InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)OC(=O)C)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2674
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aesculiside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aesculiside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aesculiside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aesculiside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
七叶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Buckeye
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
七叶树QI YE SHUChinese Buckeye
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014767
Npass
NPC100876
Tcmid
665
Pub Chem
101347850
Tcmbank
TCMBANKIN049429
Etcm Ingredient
Aesculiside A
Itcmdb Generated
ITX-INGREDIENT-3C2F41660FDB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
Mol Wt
1091.204
Mol Log P
-2.267399999999981
In Ch Ikey
CJFSVYYGNWQUMQ-HENVUBSDSA-N
Tcm Name
七叶树
Tcm Name2
QI YE SHU
Mol2 Path
/TCM_database/2007_3d_all/00665.mol2
Reference
2578
Num Hdonors
13
Tcm Name En
Chinese Buckeye
Drug Likeness
0.053
Num Hacceptors
23
Isomeric Smiles
CC(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)OC(=O)C)(C)C)C)O
Canonical Smiles
CC(=O)OCC12C(CC(C(C1O)OC(=O)C)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
Molecular Weight
1090.520
Molecular Weight
1091.2 g/mol
Molecular Formula
C52H82O24
Molecular Formula
C52H82O24
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.053